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Al3H8

Alexandria ALEX

Alex-ID: agm095040945 · Space group: P1 (#1)

Basic Information

Formula
Al3H8
Alex-ID
agm095040945
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.59
ų
Cell a
3.6686
Å
Cell b
4.9203
Å
Cell c
5.7898
Å
α angle
118.70
°
β angle
107.75
°
γ angle
91.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3H8
Al
3.00 · 27.3%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2120
eV/atom
Formation energy
0.0963
eV/atom
Corrected total energy
-36.0949
eV
Raw total energy
-36.0949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_255_spg8

Decomposition

AlH3 Al

Computed at

2025-06-11 21:27:09

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095040945).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm095040945
data_agm095040945
_cell_length_a     3.66859
_cell_length_b     4.92035
_cell_length_c     5.78979
_cell_angle_alpha  118.69503
_cell_angle_beta   107.75201
_cell_angle_gamma  91.05315
_cell_volume       85.59468
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.33463 0.65555 0.33360 1.00000
  Al2 Al 0.00499 0.25143 0.65942 1.00000
  Al3 Al 0.45320 0.95914 0.00511 1.00000
  H1 H 0.25784 0.59376 0.63774 1.00000
  H2 H 0.63359 0.30568 0.36909 1.00000
  H3 H 0.42196 0.19315 0.86903 1.00000
  H4 H 0.55896 0.71686 0.13150 1.00000
  H5 H 0.16411 0.99939 0.39890 1.00000
  H6 H 0.75625 0.90812 0.60002 1.00000
  H7 H 0.95491 0.45683 0.99299 1.00000
  H8 H 0.95957 0.96010 0.00261 1.00000
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